REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qxu_1_B DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGASFNFAGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKNLDG GNKVANVVTL DATA SEQUENCE GGANRLTTGK ALPGTDPNQK ILYTSIYSSA DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHIGLLYS SQVNSLIKEG LNGGGQNTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.320 175.328 -0.013 0.000 0.993 3 H CA 0.000 55.950 56.048 -0.164 0.000 1.023 3 H CB 0.000 29.474 29.762 -0.480 0.000 1.292 4 N N 2.976 121.790 118.700 0.190 0.000 2.415 4 N HA 0.114 4.854 4.740 0.000 0.000 0.248 4 N C -2.382 173.241 175.510 0.189 0.000 1.271 4 N CA -1.347 51.790 53.050 0.144 0.000 0.913 4 N CB 0.485 39.041 38.487 0.114 0.000 1.129 4 N HN 0.306 nan 8.380 nan 0.000 0.444 5 P HA 0.075 nan 4.420 nan 0.000 0.269 5 P C -0.597 176.818 177.300 0.191 0.000 1.209 5 P CA -0.072 63.155 63.100 0.212 0.000 0.776 5 P CB 0.668 32.483 31.700 0.193 0.000 0.876 6 V N 3.729 123.766 119.914 0.206 0.000 2.398 6 V HA 0.241 4.361 4.120 0.000 0.000 0.286 6 V C 0.103 176.267 176.094 0.117 0.000 1.026 6 V CA -0.542 61.821 62.300 0.104 0.000 0.868 6 V CB 1.870 33.689 31.823 -0.006 0.000 0.982 6 V HN 0.205 nan 8.190 nan 0.000 0.443 7 V N 6.584 126.533 119.914 0.057 0.000 2.370 7 V HA 0.459 4.579 4.120 0.000 0.000 0.283 7 V C 0.037 176.057 176.094 -0.124 0.000 1.023 7 V CA -0.335 62.007 62.300 0.069 0.000 0.857 7 V CB 1.473 33.354 31.823 0.097 0.000 0.985 7 V HN 0.834 nan 8.190 nan 0.000 0.443 8 M N 5.310 124.730 119.600 -0.300 0.000 2.238 8 M HA 0.536 5.016 4.480 0.000 0.000 0.350 8 M C -0.909 175.017 176.300 -0.624 0.000 1.138 8 M CA -0.544 54.291 55.300 -0.775 0.000 1.040 8 M CB 1.860 33.567 32.600 -1.488 0.000 1.639 8 M HN 0.344 nan 8.290 nan 0.000 0.451 9 V N 2.879 122.575 119.914 -0.362 0.000 2.350 9 V HA 0.279 4.399 4.120 0.000 0.000 0.285 9 V C -0.275 176.007 176.094 0.314 0.000 1.014 9 V CA -0.916 61.351 62.300 -0.053 0.000 0.831 9 V CB 0.424 32.271 31.823 0.040 0.000 1.000 9 V HN 0.907 nan 8.190 nan 0.000 0.433 10 H N 2.783 122.078 119.070 0.375 0.000 2.597 10 H HA 0.782 5.338 4.556 0.000 0.000 0.370 10 H C 0.521 176.010 175.328 0.267 0.000 1.281 10 H CA 0.214 56.461 56.048 0.331 0.000 1.422 10 H CB 0.910 30.745 29.762 0.122 0.000 1.524 10 H HN 0.626 nan 8.280 nan 0.000 0.607 11 G N 0.118 109.192 108.800 0.458 0.000 2.736 11 G HA2 0.370 4.330 3.960 0.000 0.000 0.229 11 G HA3 0.370 4.330 3.960 0.000 0.000 0.229 11 G C -0.275 174.801 174.900 0.292 0.000 1.380 11 G CA -1.179 44.084 45.100 0.272 0.000 1.040 11 G HN 0.719 nan 8.290 nan 0.000 0.568 12 I N 1.370 122.021 120.570 0.136 0.000 2.683 12 I HA 0.193 4.363 4.170 0.000 0.000 0.286 12 I C 1.617 177.786 176.117 0.087 0.000 1.175 12 I CA 1.590 62.942 61.300 0.087 0.000 1.429 12 I CB 0.574 38.592 38.000 0.031 0.000 1.371 12 I HN 0.872 nan 8.210 nan 0.000 0.569 13 G N 4.339 113.173 108.800 0.056 0.000 2.180 13 G HA2 -0.219 3.741 3.960 0.000 0.000 0.263 13 G HA3 -0.219 3.741 3.960 0.000 0.000 0.263 13 G C 0.518 175.374 174.900 -0.074 0.000 0.989 13 G CA 0.224 45.330 45.100 0.011 0.000 0.692 13 G HN 0.999 nan 8.290 nan 0.000 0.526 14 G N -1.156 107.555 108.800 -0.149 0.000 2.532 14 G HA2 0.945 4.905 3.960 0.000 0.000 0.291 14 G HA3 0.945 4.905 3.960 0.000 0.000 0.291 14 G C -0.044 174.205 174.900 -1.086 0.000 1.349 14 G CA 0.292 45.128 45.100 -0.439 0.000 1.038 14 G HN 1.705 nan 8.290 nan 0.000 0.518 15 A N -1.830 120.273 122.820 -1.195 0.000 2.601 15 A HA 0.605 4.925 4.320 0.000 0.000 0.291 15 A C 1.041 178.211 177.584 -0.690 0.000 1.075 15 A CA 0.550 51.895 52.037 -1.155 0.000 0.671 15 A CB 0.635 18.759 19.000 -1.460 0.000 1.277 15 A HN 1.605 nan 8.150 nan 0.000 0.417 16 S N 0.084 115.593 115.700 -0.318 0.000 2.402 16 S HA -0.206 4.264 4.470 0.000 0.000 0.233 16 S C 1.495 176.122 174.600 0.045 0.000 1.030 16 S CA 2.257 60.448 58.200 -0.016 0.000 1.003 16 S CB -0.949 62.246 63.200 -0.008 0.000 0.813 16 S HN 1.628 nan 8.310 nan 0.000 0.477 17 F N 2.570 122.553 119.950 0.056 0.000 2.546 17 F HA 0.277 4.804 4.527 0.000 0.000 0.298 17 F C 1.496 177.301 175.800 0.008 0.000 1.120 17 F CA -0.104 57.922 58.000 0.045 0.000 1.456 17 F CB -1.362 37.649 39.000 0.018 0.000 1.088 17 F HN 0.040 nan 8.300 nan 0.000 0.572 18 N N 0.750 119.411 118.700 -0.065 0.000 2.364 18 N HA -0.168 4.572 4.740 0.000 0.000 0.183 18 N C 0.794 176.051 175.510 -0.422 0.000 1.022 18 N CA 1.046 53.966 53.050 -0.217 0.000 0.883 18 N CB -0.591 37.533 38.487 -0.605 0.000 0.965 18 N HN 0.393 nan 8.380 nan 0.000 0.438 19 F N 0.300 120.219 119.950 -0.051 0.000 2.660 19 F HA 0.355 4.882 4.527 -0.000 0.000 0.302 19 F C 1.847 177.640 175.800 -0.012 0.000 1.103 19 F CA -0.546 57.401 58.000 -0.088 0.000 1.340 19 F CB -0.247 38.707 39.000 -0.077 0.000 1.048 19 F HN -0.066 nan 8.300 nan 0.000 0.551 20 A N 0.522 123.461 122.820 0.197 0.000 1.908 20 A HA -0.113 4.207 4.320 0.000 0.000 0.218 20 A C 2.593 180.279 177.584 0.171 0.000 1.181 20 A CA 2.030 54.181 52.037 0.189 0.000 0.627 20 A CB -1.294 17.826 19.000 0.200 0.000 0.818 20 A HN 0.434 nan 8.150 nan 0.000 0.445 21 G N -0.135 108.788 108.800 0.204 0.000 2.404 21 G HA2 -0.147 3.813 3.960 0.000 0.000 0.215 21 G HA3 -0.147 3.813 3.960 0.000 0.000 0.215 21 G C 1.525 176.494 174.900 0.116 0.000 1.174 21 G CA 1.035 46.251 45.100 0.193 0.000 0.780 21 G HN 0.470 nan 8.290 nan 0.000 0.537 22 I N 0.466 121.065 120.570 0.050 0.000 2.286 22 I HA -0.158 4.012 4.170 0.000 0.000 0.248 22 I C 2.686 178.856 176.117 0.088 0.000 1.115 22 I CA 1.370 62.711 61.300 0.068 0.000 1.392 22 I CB -0.136 37.908 38.000 0.074 0.000 1.065 22 I HN 0.154 nan 8.210 nan 0.000 0.418 23 K N 0.782 121.231 120.400 0.081 0.000 2.026 23 K HA -0.156 4.164 4.320 0.000 0.000 0.208 23 K C 2.282 178.909 176.600 0.045 0.000 1.048 23 K CA 1.786 58.096 56.287 0.038 0.000 0.929 23 K CB -0.006 32.527 32.500 0.054 0.000 0.713 23 K HN 0.112 nan 8.250 nan 0.000 0.439 24 S N -0.103 115.646 115.700 0.081 0.000 2.382 24 S HA -0.168 4.302 4.470 0.000 0.000 0.228 24 S C 1.557 176.205 174.600 0.080 0.000 1.027 24 S CA 1.221 59.467 58.200 0.076 0.000 0.991 24 S CB -0.432 62.821 63.200 0.089 0.000 0.823 24 S HN 0.430 nan 8.310 nan 0.000 0.469 25 Y N 2.396 122.696 120.300 -0.000 0.000 2.114 25 Y HA -0.087 4.463 4.550 -0.000 0.000 0.284 25 Y C 1.841 177.730 175.900 -0.018 0.000 1.143 25 Y CA 1.292 59.385 58.100 -0.011 0.000 1.135 25 Y CB -0.592 37.844 38.460 -0.039 0.000 0.980 25 Y HN 0.126 nan 8.280 nan 0.000 0.499 26 L N -0.906 120.188 121.223 -0.215 0.000 2.012 26 L HA -0.250 4.090 4.340 0.000 0.000 0.210 26 L C 2.404 179.261 176.870 -0.022 0.000 1.073 26 L CA 1.368 56.012 54.840 -0.327 0.000 0.748 26 L CB -0.946 40.831 42.059 -0.470 0.000 0.891 26 L HN 0.139 nan 8.230 nan 0.000 0.431 27 V N 0.037 119.957 119.914 0.010 0.000 2.324 27 V HA -0.311 3.809 4.120 0.000 0.000 0.250 27 V C 2.679 178.791 176.094 0.031 0.000 1.060 27 V CA 2.154 64.494 62.300 0.065 0.000 1.042 27 V CB -0.791 31.056 31.823 0.040 0.000 0.650 27 V HN 0.678 nan 8.190 nan 0.000 0.450 28 S N -0.750 114.925 115.700 -0.042 0.000 2.507 28 S HA -0.157 4.313 4.470 0.000 0.000 0.235 28 S C 1.613 176.170 174.600 -0.071 0.000 0.988 28 S CA 0.844 59.013 58.200 -0.053 0.000 0.944 28 S CB -0.210 62.953 63.200 -0.061 0.000 0.762 28 S HN 0.605 nan 8.310 nan 0.000 0.526 29 Q N 0.189 119.939 119.800 -0.084 0.000 2.247 29 Q HA 0.354 4.694 4.340 0.000 0.000 0.204 29 Q C 1.337 177.451 176.000 0.189 0.000 0.872 29 Q CA 0.634 56.450 55.803 0.021 0.000 0.951 29 Q CB 0.642 29.341 28.738 -0.064 0.000 1.099 29 Q HN 0.750 nan 8.270 nan 0.000 0.501 30 G N -0.751 108.146 108.800 0.162 0.000 2.284 30 G HA2 -0.166 3.794 3.960 0.000 0.000 0.201 30 G HA3 -0.166 3.794 3.960 0.000 0.000 0.201 30 G C -0.151 174.816 174.900 0.112 0.000 0.998 30 G CA -0.621 44.531 45.100 0.087 0.000 0.651 30 G HN 0.192 nan 8.290 nan 0.000 0.489 31 W N 1.811 123.134 121.300 0.038 0.000 2.158 31 W HA 0.574 5.234 4.660 -0.000 0.000 0.339 31 W C 0.861 177.388 176.519 0.014 0.000 1.294 31 W CA 0.655 58.023 57.345 0.038 0.000 1.231 31 W CB 1.218 30.621 29.460 -0.094 0.000 1.143 31 W HN 0.212 nan 8.180 nan 0.000 0.571 32 S N 2.285 118.104 115.700 0.199 0.000 2.505 32 S HA 0.070 4.540 4.470 0.000 0.000 0.276 32 S C 1.160 175.806 174.600 0.077 0.000 1.274 32 S CA -0.478 57.782 58.200 0.100 0.000 1.053 32 S CB 0.823 64.059 63.200 0.060 0.000 0.919 32 S HN 0.470 nan 8.310 nan 0.000 0.490 33 R N 3.417 123.939 120.500 0.037 0.000 2.127 33 R HA -0.079 4.261 4.340 0.000 0.000 0.238 33 R C 0.892 177.148 176.300 -0.072 0.000 1.134 33 R CA 2.179 58.276 56.100 -0.005 0.000 0.975 33 R CB -0.346 29.951 30.300 -0.005 0.000 0.865 33 R HN 0.688 nan 8.270 nan 0.000 0.447 34 D N -0.145 120.216 120.400 -0.064 0.000 2.363 34 D HA -0.037 4.603 4.640 0.000 0.000 0.226 34 D C 0.301 176.489 176.300 -0.187 0.000 1.020 34 D CA 0.729 54.656 54.000 -0.121 0.000 0.892 34 D CB 0.251 41.023 40.800 -0.048 0.000 0.900 34 D HN 0.299 nan 8.370 nan 0.000 0.531 35 K N 0.368 120.700 120.400 -0.113 0.000 2.646 35 K HA 0.279 4.599 4.320 0.000 0.000 0.206 35 K C -0.215 176.387 176.600 0.004 0.000 1.069 35 K CA -0.079 56.206 56.287 -0.003 0.000 1.067 35 K CB 1.173 33.756 32.500 0.138 0.000 0.807 35 K HN -0.054 nan 8.250 nan 0.000 0.482 36 L N 1.687 122.778 121.223 -0.219 0.000 2.316 36 L HA 0.459 4.799 4.340 0.000 0.000 0.280 36 L C -1.063 175.668 176.870 -0.232 0.000 1.006 36 L CA -0.973 53.803 54.840 -0.108 0.000 0.836 36 L CB 0.593 42.606 42.059 -0.076 0.000 1.221 36 L HN 0.016 nan 8.230 nan 0.000 0.418 37 Y N 1.660 121.977 120.300 0.028 0.000 2.509 37 Y HA 0.764 5.314 4.550 0.000 0.000 0.341 37 Y C 0.191 176.132 175.900 0.068 0.000 1.038 37 Y CA -0.916 57.254 58.100 0.116 0.000 1.089 37 Y CB 2.247 40.813 38.460 0.176 0.000 1.241 37 Y HN 0.523 nan 8.280 nan 0.000 0.468 38 A N 1.943 124.893 122.820 0.218 0.000 2.353 38 A HA 0.633 4.953 4.320 0.000 0.000 0.299 38 A C -1.254 176.119 177.584 -0.352 0.000 1.089 38 A CA -0.718 51.260 52.037 -0.099 0.000 0.736 38 A CB 1.066 20.049 19.000 -0.028 0.000 1.195 38 A HN 0.631 nan 8.150 nan 0.000 0.447 39 V N 1.738 121.139 119.914 -0.856 0.000 3.083 39 V HA 0.422 4.542 4.120 0.000 0.000 0.306 39 V C -0.680 174.958 176.094 -0.761 0.000 1.077 39 V CA -0.260 61.202 62.300 -1.396 0.000 1.073 39 V CB 1.485 32.268 31.823 -1.734 0.000 1.081 39 V HN 0.853 nan 8.190 nan 0.000 0.474 40 D N 3.075 123.082 120.400 -0.655 0.000 2.549 40 D HA 0.327 4.967 4.640 0.000 0.000 0.251 40 D C -1.219 174.928 176.300 -0.255 0.000 1.153 40 D CA 0.012 53.854 54.000 -0.264 0.000 0.861 40 D CB 1.452 42.197 40.800 -0.091 0.000 1.207 40 D HN 0.314 nan 8.370 nan 0.000 0.543 41 F N 2.147 122.161 119.950 0.107 0.000 2.385 41 F HA 0.223 4.750 4.527 -0.000 0.000 0.336 41 F C 1.697 177.518 175.800 0.035 0.000 1.100 41 F CA -1.000 56.949 58.000 -0.084 0.000 1.116 41 F CB 0.742 39.574 39.000 -0.280 0.000 1.166 41 F HN 0.475 nan 8.300 nan 0.000 0.511 42 W N 0.151 121.589 121.300 0.230 0.000 2.658 42 W HA 0.053 4.713 4.660 -0.000 0.000 0.263 42 W C -0.050 176.540 176.519 0.118 0.000 1.274 42 W CA 0.106 57.532 57.345 0.135 0.000 1.343 42 W CB -0.406 29.110 29.460 0.092 0.000 1.106 42 W HN 0.360 nan 8.180 nan 0.000 0.615 43 D N 3.260 123.400 120.400 -0.435 0.000 2.352 43 D HA 0.004 4.644 4.640 0.000 0.000 0.245 43 D C 1.563 177.793 176.300 -0.117 0.000 1.224 43 D CA 0.192 53.957 54.000 -0.391 0.000 0.879 43 D CB 1.198 41.473 40.800 -0.875 0.000 1.057 43 D HN 0.270 nan 8.370 nan 0.000 0.491 44 K N 1.296 121.709 120.400 0.022 0.000 2.211 44 K HA -0.174 4.146 4.320 0.000 0.000 0.204 44 K C 1.290 177.888 176.600 -0.004 0.000 1.047 44 K CA 1.574 57.883 56.287 0.036 0.000 0.935 44 K CB -0.382 32.152 32.500 0.057 0.000 0.728 44 K HN 0.364 nan 8.250 nan 0.000 0.452 45 T N -3.107 111.419 114.554 -0.047 0.000 3.100 45 T HA 0.191 4.541 4.350 0.000 0.000 0.253 45 T C 1.351 175.977 174.700 -0.122 0.000 1.118 45 T CA 0.168 62.229 62.100 -0.065 0.000 1.058 45 T CB -0.125 68.708 68.868 -0.057 0.000 0.953 45 T HN 0.467 nan 8.240 nan 0.000 0.515 46 G N 2.657 111.340 108.800 -0.193 0.000 2.305 46 G HA2 -0.267 3.693 3.960 0.000 0.000 0.287 46 G HA3 -0.267 3.693 3.960 0.000 0.000 0.287 46 G C 0.186 174.880 174.900 -0.343 0.000 1.036 46 G CA 0.421 45.336 45.100 -0.308 0.000 0.887 46 G HN 1.196 nan 8.290 nan 0.000 0.505 47 T N -2.219 112.148 114.554 -0.313 0.000 2.926 47 T HA 0.308 4.658 4.350 0.000 0.000 0.307 47 T C 1.515 175.984 174.700 -0.384 0.000 1.059 47 T CA 0.192 62.128 62.100 -0.274 0.000 1.122 47 T CB 1.069 69.835 68.868 -0.170 0.000 0.972 47 T HN 0.092 nan 8.240 nan 0.000 0.545 48 N N 0.709 119.151 118.700 -0.431 0.000 2.223 48 N HA -0.113 4.627 4.740 0.000 0.000 0.185 48 N C 1.304 176.400 175.510 -0.691 0.000 1.016 48 N CA 1.073 53.688 53.050 -0.725 0.000 0.863 48 N CB -0.764 37.025 38.487 -1.162 0.000 0.983 48 N HN 0.804 nan 8.380 nan 0.000 0.429 49 Y N 1.942 121.940 120.300 -0.503 0.000 2.165 49 Y HA -0.162 4.388 4.550 -0.000 0.000 0.286 49 Y C 1.860 177.671 175.900 -0.149 0.000 1.155 49 Y CA 1.646 59.598 58.100 -0.246 0.000 1.164 49 Y CB -0.168 38.212 38.460 -0.133 0.000 0.978 49 Y HN 0.069 nan 8.280 nan 0.000 0.513 50 N N -0.197 118.379 118.700 -0.207 0.000 2.305 50 N HA -0.102 4.638 4.740 0.000 0.000 0.179 50 N C 1.260 176.535 175.510 -0.392 0.000 1.019 50 N CA 1.151 54.028 53.050 -0.289 0.000 0.869 50 N CB -0.436 37.729 38.487 -0.537 0.000 1.000 50 N HN 0.374 nan 8.380 nan 0.000 0.431 51 N N 0.734 119.105 118.700 -0.548 0.000 2.250 51 N HA -0.013 4.727 4.740 0.000 0.000 0.181 51 N C 1.829 177.164 175.510 -0.291 0.000 1.017 51 N CA 0.913 53.550 53.050 -0.689 0.000 0.866 51 N CB -0.742 36.903 38.487 -1.404 0.000 0.985 51 N HN 0.226 nan 8.380 nan 0.000 0.429 52 G N 2.037 110.726 108.800 -0.186 0.000 2.553 52 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 52 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 52 G C -0.742 174.233 174.900 0.126 0.000 1.195 52 G CA 0.853 46.034 45.100 0.135 0.000 0.779 52 G HN 0.339 nan 8.290 nan 0.000 0.577 53 P HA -0.014 nan 4.420 nan 0.000 0.217 53 P C 2.106 179.463 177.300 0.095 0.000 1.150 53 P CA 0.754 63.902 63.100 0.079 0.000 0.832 53 P CB -0.063 31.657 31.700 0.034 0.000 0.787 54 V N -0.431 119.560 119.914 0.127 0.000 2.358 54 V HA -0.205 3.915 4.120 0.000 0.000 0.246 54 V C 2.344 178.521 176.094 0.138 0.000 1.047 54 V CA 1.516 63.926 62.300 0.182 0.000 1.035 54 V CB -1.212 30.785 31.823 0.289 0.000 0.658 54 V HN 0.067 nan 8.190 nan 0.000 0.452 55 L N 0.177 121.491 121.223 0.151 0.000 2.046 55 L HA -0.117 4.223 4.340 0.000 0.000 0.208 55 L C 2.621 179.346 176.870 -0.241 0.000 1.077 55 L CA 2.385 57.209 54.840 -0.026 0.000 0.747 55 L CB -0.846 41.188 42.059 -0.042 0.000 0.896 55 L HN 0.335 nan 8.230 nan 0.000 0.432 56 S N -0.520 115.040 115.700 -0.233 0.000 2.353 56 S HA -0.224 4.246 4.470 0.000 0.000 0.222 56 S C 2.198 176.787 174.600 -0.018 0.000 1.035 56 S CA 1.469 59.578 58.200 -0.150 0.000 1.025 56 S CB -0.249 63.031 63.200 0.133 0.000 0.902 56 S HN 0.562 nan 8.310 nan 0.000 0.440 57 R N -0.910 119.610 120.500 0.034 0.000 2.096 57 R HA -0.037 4.303 4.340 0.000 0.000 0.235 57 R C 2.117 178.435 176.300 0.030 0.000 1.127 57 R CA 1.556 57.682 56.100 0.044 0.000 0.968 57 R CB -0.537 29.805 30.300 0.072 0.000 0.861 57 R HN 0.521 nan 8.270 nan 0.000 0.440 58 F N 1.006 120.888 119.950 -0.113 0.000 2.146 58 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 58 F C 2.114 177.801 175.800 -0.188 0.000 1.096 58 F CA 1.124 59.034 58.000 -0.151 0.000 1.275 58 F CB -0.188 38.702 39.000 -0.184 0.000 1.008 58 F HN -0.293 nan 8.300 nan 0.000 0.480 59 V N 0.091 119.955 119.914 -0.084 0.000 2.343 59 V HA -0.315 3.805 4.120 0.000 0.000 0.247 59 V C 2.345 178.341 176.094 -0.163 0.000 1.051 59 V CA 2.134 64.347 62.300 -0.144 0.000 1.036 59 V CB -0.734 31.048 31.823 -0.069 0.000 0.654 59 V HN 0.329 nan 8.190 nan 0.000 0.451 60 Q N 0.500 120.244 119.800 -0.094 0.000 2.124 60 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 60 Q C 2.196 178.105 176.000 -0.152 0.000 0.977 60 Q CA 1.920 57.677 55.803 -0.077 0.000 0.850 60 Q CB -0.423 28.301 28.738 -0.022 0.000 0.901 60 Q HN 0.607 nan 8.270 nan 0.000 0.429 61 K N -0.969 119.297 120.400 -0.223 0.000 2.026 61 K HA -0.116 4.204 4.320 0.000 0.000 0.208 61 K C 1.849 178.221 176.600 -0.381 0.000 1.048 61 K CA 1.474 57.595 56.287 -0.277 0.000 0.929 61 K CB -0.084 32.215 32.500 -0.335 0.000 0.713 61 K HN 0.137 nan 8.250 nan 0.000 0.439 62 V N 1.797 121.367 119.914 -0.573 0.000 2.295 62 V HA -0.263 3.857 4.120 0.000 0.000 0.246 62 V C 2.319 178.204 176.094 -0.348 0.000 1.049 62 V CA 1.637 63.527 62.300 -0.683 0.000 1.024 62 V CB -0.354 30.958 31.823 -0.852 0.000 0.648 62 V HN 0.335 nan 8.190 nan 0.000 0.447 63 L N -0.234 120.852 121.223 -0.228 0.000 2.046 63 L HA -0.199 4.141 4.340 0.000 0.000 0.208 63 L C 2.394 179.207 176.870 -0.096 0.000 1.077 63 L CA 1.652 56.420 54.840 -0.119 0.000 0.747 63 L CB -0.790 41.226 42.059 -0.072 0.000 0.896 63 L HN 0.361 nan 8.230 nan 0.000 0.432 64 D N -0.004 120.331 120.400 -0.108 0.000 2.097 64 D HA -0.170 4.470 4.640 0.000 0.000 0.197 64 D C 2.107 178.366 176.300 -0.069 0.000 0.984 64 D CA 1.134 55.089 54.000 -0.077 0.000 0.826 64 D CB -0.106 40.649 40.800 -0.074 0.000 0.973 64 D HN 0.378 nan 8.370 nan 0.000 0.460 65 E N -0.294 119.847 120.200 -0.098 0.000 2.150 65 E HA -0.110 4.240 4.350 0.000 0.000 0.193 65 E C 1.922 178.511 176.600 -0.018 0.000 0.985 65 E CA 1.496 57.860 56.400 -0.059 0.000 0.814 65 E CB 0.067 29.721 29.700 -0.077 0.000 0.752 65 E HN 0.387 nan 8.360 nan 0.000 0.466 66 T N -4.210 110.327 114.554 -0.028 0.000 3.015 66 T HA 0.255 4.605 4.350 0.000 0.000 0.250 66 T C 1.610 176.311 174.700 0.001 0.000 1.057 66 T CA 0.461 62.568 62.100 0.012 0.000 1.066 66 T CB 0.780 69.670 68.868 0.037 0.000 0.959 66 T HN 0.240 nan 8.240 nan 0.000 0.488 67 G N 1.606 110.396 108.800 -0.017 0.000 2.179 67 G HA2 -0.061 3.899 3.960 0.000 0.000 0.260 67 G HA3 -0.061 3.899 3.960 0.000 0.000 0.260 67 G C 0.352 175.246 174.900 -0.010 0.000 0.977 67 G CA 0.033 45.125 45.100 -0.013 0.000 0.641 67 G HN 1.177 nan 8.290 nan 0.000 0.533 68 A N -0.178 122.637 122.820 -0.008 0.000 2.366 68 A HA 0.692 5.012 4.320 0.000 0.000 0.249 68 A C 1.320 178.900 177.584 -0.006 0.000 1.084 68 A CA 1.173 53.210 52.037 -0.000 0.000 0.794 68 A CB 0.526 19.534 19.000 0.013 0.000 1.034 68 A HN 0.515 nan 8.150 nan 0.000 0.491 69 K N -0.054 120.346 120.400 0.000 0.000 2.211 69 K HA 0.059 4.379 4.320 0.000 0.000 0.201 69 K C 0.078 176.680 176.600 0.003 0.000 1.052 69 K CA 0.995 57.281 56.287 -0.002 0.000 0.973 69 K CB -0.034 32.465 32.500 -0.001 0.000 0.766 69 K HN 0.671 nan 8.250 nan 0.000 0.466 70 K N 0.545 120.951 120.400 0.011 0.000 2.509 70 K HA 0.287 4.607 4.320 0.000 0.000 0.266 70 K C -1.122 175.496 176.600 0.031 0.000 0.987 70 K CA -0.973 55.326 56.287 0.019 0.000 0.868 70 K CB 2.559 35.068 32.500 0.016 0.000 1.421 70 K HN -0.058 nan 8.250 nan 0.000 0.444 71 V N -2.130 117.808 119.914 0.040 0.000 3.019 71 V HA 0.594 4.714 4.120 0.000 0.000 0.317 71 V C -0.943 175.183 176.094 0.054 0.000 1.094 71 V CA -0.818 61.513 62.300 0.050 0.000 1.000 71 V CB 1.952 33.797 31.823 0.038 0.000 1.060 71 V HN 0.591 nan 8.190 nan 0.000 0.443 72 D N 1.260 121.697 120.400 0.062 0.000 2.228 72 D HA 0.701 5.341 4.640 0.000 0.000 0.247 72 D C -0.669 175.643 176.300 0.020 0.000 0.995 72 D CA -0.064 53.960 54.000 0.041 0.000 0.903 72 D CB 2.299 43.141 40.800 0.070 0.000 1.205 72 D HN 0.630 nan 8.370 nan 0.000 0.459 73 I N 0.873 121.440 120.570 -0.004 0.000 2.509 73 I HA 0.320 4.490 4.170 0.000 0.000 0.293 73 I C -0.701 175.392 176.117 -0.039 0.000 1.020 73 I CA -1.001 60.289 61.300 -0.016 0.000 1.088 73 I CB 2.327 40.343 38.000 0.027 0.000 1.267 73 I HN -0.100 nan 8.210 nan 0.000 0.430 74 V N 5.197 125.057 119.914 -0.089 0.000 2.376 74 V HA 0.683 4.803 4.120 0.000 0.000 0.287 74 V C -0.040 176.040 176.094 -0.025 0.000 1.015 74 V CA -0.411 61.850 62.300 -0.063 0.000 0.834 74 V CB 1.414 33.163 31.823 -0.123 0.000 1.001 74 V HN 0.816 nan 8.190 nan 0.000 0.428 75 A N 3.753 126.633 122.820 0.100 0.000 2.365 75 A HA 0.764 5.084 4.320 0.000 0.000 0.318 75 A C -0.875 176.868 177.584 0.266 0.000 1.091 75 A CA -0.565 51.583 52.037 0.184 0.000 0.763 75 A CB 1.245 20.321 19.000 0.127 0.000 1.248 75 A HN 0.908 nan 8.150 nan 0.000 0.442 76 H N 1.951 121.152 119.070 0.218 0.000 2.489 76 H HA 0.521 5.077 4.556 0.000 0.000 0.343 76 H C 0.827 176.193 175.328 0.062 0.000 1.086 76 H CA 0.708 56.806 56.048 0.084 0.000 1.198 76 H CB 1.670 31.406 29.762 -0.043 0.000 1.490 76 H HN 1.089 nan 8.280 nan 0.000 0.504 77 S N 2.911 118.299 115.700 -0.520 0.000 4.110 77 S HA -0.394 4.076 4.470 0.000 0.000 0.573 77 S C 1.697 176.236 174.600 -0.102 0.000 1.936 77 S CA 2.090 60.105 58.200 -0.307 0.000 4.227 77 S CB -0.962 62.041 63.200 -0.327 0.000 0.327 77 S HN 0.811 nan 8.310 nan 0.000 0.532 78 M N 2.392 121.955 119.600 -0.061 0.000 2.267 78 M HA 0.069 4.549 4.480 0.000 0.000 0.263 78 M C 1.868 178.134 176.300 -0.056 0.000 1.063 78 M CA 2.608 57.869 55.300 -0.065 0.000 1.090 78 M CB -1.241 31.314 32.600 -0.075 0.000 1.392 78 M HN 0.617 nan 8.290 nan 0.000 0.422 79 G N -1.122 107.682 108.800 0.007 0.000 2.462 79 G HA2 -0.156 3.804 3.960 0.000 0.000 0.220 79 G HA3 -0.156 3.804 3.960 0.000 0.000 0.220 79 G C 1.482 176.415 174.900 0.054 0.000 1.121 79 G CA 0.767 45.901 45.100 0.055 0.000 0.758 79 G HN 0.630 nan 8.290 nan 0.000 0.559 80 G N 0.986 109.811 108.800 0.040 0.000 2.402 80 G HA2 0.080 4.040 3.960 0.000 0.000 0.216 80 G HA3 0.080 4.040 3.960 0.000 0.000 0.216 80 G C 2.029 176.959 174.900 0.051 0.000 1.162 80 G CA 1.395 46.531 45.100 0.059 0.000 0.777 80 G HN 0.591 nan 8.290 nan 0.000 0.539 81 A N 1.349 124.171 122.820 0.003 0.000 1.898 81 A HA -0.077 4.243 4.320 0.000 0.000 0.216 81 A C 2.276 179.879 177.584 0.031 0.000 1.181 81 A CA 1.845 53.883 52.037 0.001 0.000 0.620 81 A CB -0.422 18.546 19.000 -0.053 0.000 0.819 81 A HN 0.340 nan 8.150 nan 0.000 0.442 82 N N -0.082 118.602 118.700 -0.027 0.000 2.120 82 N HA -0.105 4.635 4.740 0.000 0.000 0.188 82 N C 1.708 177.306 175.510 0.146 0.000 1.024 82 N CA 1.912 54.944 53.050 -0.029 0.000 0.852 82 N CB -0.909 37.443 38.487 -0.225 0.000 1.003 82 N HN 0.479 nan 8.380 nan 0.000 0.424 83 T N 1.880 116.523 114.554 0.148 0.000 2.708 83 T HA 0.007 4.357 4.350 0.000 0.000 0.266 83 T C 2.147 177.005 174.700 0.263 0.000 1.037 83 T CA 0.649 62.887 62.100 0.229 0.000 1.146 83 T CB -0.242 68.738 68.868 0.186 0.000 0.865 83 T HN 0.128 nan 8.240 nan 0.000 0.435 84 L N -0.371 120.975 121.223 0.204 0.000 2.093 84 L HA -0.073 4.267 4.340 0.000 0.000 0.208 84 L C 2.344 179.311 176.870 0.161 0.000 1.085 84 L CA 1.299 56.243 54.840 0.172 0.000 0.755 84 L CB -0.506 41.623 42.059 0.117 0.000 0.904 84 L HN 0.283 nan 8.230 nan 0.000 0.435 85 Y N -0.482 119.860 120.300 0.070 0.000 2.181 85 Y HA -0.360 4.190 4.550 0.000 0.000 0.288 85 Y C 2.627 178.589 175.900 0.102 0.000 1.146 85 Y CA 1.699 59.833 58.100 0.057 0.000 1.164 85 Y CB -0.439 38.037 38.460 0.027 0.000 0.982 85 Y HN 0.192 nan 8.280 nan 0.000 0.515 86 Y N 0.343 120.687 120.300 0.072 0.000 2.181 86 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 86 Y C 1.998 177.869 175.900 -0.049 0.000 1.146 86 Y CA 1.831 59.931 58.100 0.001 0.000 1.164 86 Y CB -0.690 37.818 38.460 0.080 0.000 0.982 86 Y HN 0.206 nan 8.280 nan 0.000 0.515 87 I N 0.080 120.557 120.570 -0.156 0.000 2.353 87 I HA -0.215 3.955 4.170 0.000 0.000 0.248 87 I C 2.570 178.580 176.117 -0.178 0.000 1.119 87 I CA 1.489 62.645 61.300 -0.239 0.000 1.417 87 I CB -0.346 37.630 38.000 -0.041 0.000 1.078 87 I HN 0.132 nan 8.210 nan 0.000 0.421 88 K N 1.225 121.546 120.400 -0.130 0.000 2.044 88 K HA -0.072 4.248 4.320 0.000 0.000 0.204 88 K C 1.435 177.921 176.600 -0.190 0.000 1.049 88 K CA 1.684 57.895 56.287 -0.127 0.000 0.945 88 K CB 0.043 32.496 32.500 -0.078 0.000 0.724 88 K HN 0.339 nan 8.250 nan 0.000 0.440 89 N N -0.544 117.959 118.700 -0.328 0.000 2.322 89 N HA 0.147 4.887 4.740 0.000 0.000 0.181 89 N C 0.443 175.776 175.510 -0.296 0.000 1.088 89 N CA -0.278 52.558 53.050 -0.357 0.000 0.885 89 N CB 0.647 38.784 38.487 -0.584 0.000 1.013 89 N HN 0.018 nan 8.380 nan 0.000 0.472 90 L N 0.106 121.161 121.223 -0.280 0.000 2.783 90 L HA 0.252 4.592 4.340 0.000 0.000 0.205 90 L C 0.452 177.224 176.870 -0.164 0.000 1.985 90 L CA -0.539 54.218 54.840 -0.139 0.000 2.546 90 L CB 0.135 42.217 42.059 0.038 0.000 2.829 90 L HN 0.091 nan 8.230 nan 0.000 0.614 91 D N -0.577 119.744 120.400 -0.132 0.000 2.388 91 D HA 0.033 4.673 4.640 0.000 0.000 0.221 91 D C 1.188 177.259 176.300 -0.382 0.000 1.133 91 D CA 0.213 54.115 54.000 -0.164 0.000 0.831 91 D CB 0.277 41.071 40.800 -0.009 0.000 0.962 91 D HN 0.552 nan 8.370 nan 0.000 0.502 92 G N 0.660 108.883 108.800 -0.961 0.000 2.744 92 G HA2 -0.009 3.951 3.960 0.000 0.000 0.211 92 G HA3 -0.009 3.951 3.960 0.000 0.000 0.211 92 G C 1.521 176.151 174.900 -0.450 0.000 1.143 92 G CA 0.319 44.727 45.100 -1.154 0.000 0.788 92 G HN 0.376 nan 8.290 nan 0.000 0.534 93 G N 1.778 110.391 108.800 -0.312 0.000 2.545 93 G HA2 -0.302 3.658 3.960 0.000 0.000 0.222 93 G HA3 -0.302 3.658 3.960 0.000 0.000 0.222 93 G C 1.306 176.144 174.900 -0.104 0.000 1.126 93 G CA 1.441 46.443 45.100 -0.163 0.000 0.754 93 G HN 0.666 nan 8.290 nan 0.000 0.583 94 N N -1.517 117.125 118.700 -0.096 0.000 2.299 94 N HA 0.182 4.922 4.740 0.000 0.000 0.246 94 N C 0.790 176.275 175.510 -0.040 0.000 1.254 94 N CA -0.222 52.795 53.050 -0.055 0.000 0.879 94 N CB 0.419 38.881 38.487 -0.041 0.000 1.214 94 N HN 0.245 nan 8.380 nan 0.000 0.510 95 K N -0.223 120.148 120.400 -0.048 0.000 2.374 95 K HA 0.285 4.605 4.320 0.000 0.000 0.202 95 K C -0.557 176.061 176.600 0.030 0.000 1.040 95 K CA 0.036 56.325 56.287 0.003 0.000 1.085 95 K CB 1.481 34.009 32.500 0.046 0.000 0.873 95 K HN -0.021 nan 8.250 nan 0.000 0.539 96 V N 0.446 120.360 119.914 -0.001 0.000 2.604 96 V HA 0.411 4.531 4.120 0.000 0.000 0.305 96 V C 0.210 176.286 176.094 -0.030 0.000 1.043 96 V CA -0.512 61.792 62.300 0.008 0.000 0.888 96 V CB 1.612 33.442 31.823 0.012 0.000 0.995 96 V HN 0.144 nan 8.190 nan 0.000 0.429 97 A N 3.673 126.478 122.820 -0.026 0.000 2.050 97 A HA 0.404 4.724 4.320 0.000 0.000 0.214 97 A C 0.682 178.219 177.584 -0.078 0.000 1.577 97 A CA 0.173 52.189 52.037 -0.036 0.000 0.752 97 A CB 0.112 19.113 19.000 0.003 0.000 1.220 97 A HN 0.679 nan 8.150 nan 0.000 0.543 98 N N -0.034 118.633 118.700 -0.055 0.000 2.399 98 N HA 0.534 5.274 4.740 0.000 0.000 0.295 98 N C -1.517 173.921 175.510 -0.119 0.000 1.048 98 N CA -0.042 52.959 53.050 -0.082 0.000 0.886 98 N CB 2.220 40.707 38.487 0.000 0.000 1.185 98 N HN 0.065 nan 8.380 nan 0.000 0.487 99 V N 1.818 121.608 119.914 -0.208 0.000 2.588 99 V HA 0.466 4.586 4.120 0.000 0.000 0.304 99 V C -0.358 175.712 176.094 -0.040 0.000 1.042 99 V CA -0.732 61.469 62.300 -0.165 0.000 0.877 99 V CB 2.223 33.836 31.823 -0.350 0.000 0.996 99 V HN 0.314 nan 8.190 nan 0.000 0.425 100 V N 3.768 123.691 119.914 0.015 0.000 2.525 100 V HA 0.583 4.703 4.120 0.000 0.000 0.299 100 V C 0.056 176.197 176.094 0.079 0.000 1.034 100 V CA -0.446 61.883 62.300 0.049 0.000 0.863 100 V CB 2.300 34.130 31.823 0.012 0.000 0.999 100 V HN 1.019 nan 8.190 nan 0.000 0.423 101 T N 3.471 118.092 114.554 0.111 0.000 2.888 101 T HA 0.830 5.180 4.350 0.000 0.000 0.284 101 T C -0.753 174.008 174.700 0.102 0.000 1.017 101 T CA -0.702 61.468 62.100 0.116 0.000 1.022 101 T CB 1.528 70.471 68.868 0.124 0.000 1.013 101 T HN 0.355 nan 8.240 nan 0.000 0.465 102 L N 2.494 123.782 121.223 0.107 0.000 2.316 102 L HA 0.614 4.954 4.340 0.000 0.000 0.280 102 L C 1.216 178.118 176.870 0.053 0.000 1.006 102 L CA -0.956 53.945 54.840 0.102 0.000 0.836 102 L CB 1.224 43.375 42.059 0.154 0.000 1.221 102 L HN 1.152 nan 8.230 nan 0.000 0.418 103 G N 2.319 111.167 108.800 0.080 0.000 2.390 103 G HA2 -0.230 3.730 3.960 0.000 0.000 0.299 103 G HA3 -0.230 3.730 3.960 0.000 0.000 0.299 103 G C 0.578 175.469 174.900 -0.015 0.000 1.002 103 G CA 0.250 45.392 45.100 0.070 0.000 0.979 103 G HN 0.936 nan 8.290 nan 0.000 0.513 104 G N -0.830 107.970 108.800 0.000 0.000 2.441 104 G HA2 0.611 4.571 3.960 0.000 0.000 0.243 104 G HA3 0.611 4.571 3.960 0.000 0.000 0.243 104 G C 0.725 175.582 174.900 -0.072 0.000 1.281 104 G CA 0.387 45.468 45.100 -0.031 0.000 0.854 104 G HN 1.571 nan 8.290 nan 0.000 0.560 105 A N 2.743 125.511 122.820 -0.088 0.000 3.197 105 A HA 0.204 4.524 4.320 0.000 0.000 0.263 105 A C 1.627 179.149 177.584 -0.103 0.000 1.524 105 A CA -0.534 51.426 52.037 -0.128 0.000 1.176 105 A CB -0.441 18.487 19.000 -0.121 0.000 1.096 105 A HN 0.619 nan 8.150 nan 0.000 0.655 106 N N 1.383 120.031 118.700 -0.086 0.000 2.104 106 N HA -0.169 4.571 4.740 0.000 0.000 0.190 106 N C 1.391 176.865 175.510 -0.060 0.000 1.024 106 N CA 1.098 54.115 53.050 -0.054 0.000 0.853 106 N CB -0.187 38.274 38.487 -0.043 0.000 1.008 106 N HN 0.506 nan 8.380 nan 0.000 0.424 107 R N 0.975 121.420 120.500 -0.091 0.000 2.293 107 R HA 0.033 4.373 4.340 0.000 0.000 0.219 107 R C 1.909 178.186 176.300 -0.037 0.000 1.091 107 R CA 0.186 56.251 56.100 -0.059 0.000 1.004 107 R CB -0.742 29.525 30.300 -0.056 0.000 0.865 107 R HN 0.388 nan 8.270 nan 0.000 0.469 108 L N -0.059 121.132 121.223 -0.053 0.000 2.465 108 L HA -0.065 4.275 4.340 0.000 0.000 0.224 108 L C 1.440 178.301 176.870 -0.014 0.000 1.145 108 L CA 0.993 55.809 54.840 -0.040 0.000 0.834 108 L CB -0.201 41.819 42.059 -0.064 0.000 0.944 108 L HN 0.128 nan 8.230 nan 0.000 0.451 109 T N -2.996 111.559 114.554 0.002 0.000 3.114 109 T HA 0.076 4.426 4.350 0.000 0.000 0.240 109 T C 0.645 175.365 174.700 0.034 0.000 0.983 109 T CA 0.524 62.652 62.100 0.046 0.000 1.151 109 T CB 0.775 69.693 68.868 0.083 0.000 0.974 109 T HN 0.196 nan 8.240 nan 0.000 0.442 110 T N -0.795 113.763 114.554 0.006 0.000 2.830 110 T HA 0.517 4.867 4.350 0.000 0.000 0.322 110 T C -0.058 174.621 174.700 -0.035 0.000 1.501 110 T CA 0.012 62.106 62.100 -0.011 0.000 1.036 110 T CB 1.389 70.248 68.868 -0.015 0.000 1.379 110 T HN 0.112 nan 8.240 nan 0.000 0.493 111 G N 1.915 110.694 108.800 -0.036 0.000 3.126 111 G HA2 0.277 4.237 3.960 0.000 0.000 0.224 111 G HA3 0.277 4.237 3.960 0.000 0.000 0.224 111 G C 0.128 174.985 174.900 -0.072 0.000 1.142 111 G CA -0.100 44.973 45.100 -0.045 0.000 0.759 111 G HN 0.470 nan 8.290 nan 0.000 0.550 112 K N 0.657 121.003 120.400 -0.089 0.000 2.203 112 K HA 0.597 4.917 4.320 0.000 0.000 0.251 112 K C -0.459 176.002 176.600 -0.232 0.000 0.944 112 K CA -0.850 55.364 56.287 -0.120 0.000 0.829 112 K CB 2.132 34.584 32.500 -0.079 0.000 1.125 112 K HN -0.032 nan 8.250 nan 0.000 0.430 113 A N 4.123 126.759 122.820 -0.307 0.000 2.671 113 A HA 0.222 4.542 4.320 0.000 0.000 0.306 113 A C 0.275 177.658 177.584 -0.335 0.000 1.473 113 A CA -0.385 51.254 52.037 -0.664 0.000 1.155 113 A CB -0.914 17.782 19.000 -0.507 0.000 1.123 113 A HN 0.636 nan 8.150 nan 0.000 0.545 114 L N 4.553 125.641 121.223 -0.225 0.000 2.584 114 L HA 0.062 4.402 4.340 0.000 0.000 0.272 114 L C -0.832 176.153 176.870 0.193 0.000 1.195 114 L CA -1.009 53.846 54.840 0.025 0.000 0.920 114 L CB 0.615 42.706 42.059 0.053 0.000 1.173 114 L HN 0.552 nan 8.230 nan 0.000 0.489 115 P HA -0.038 nan 4.420 nan 0.000 0.226 115 P C 0.822 178.168 177.300 0.078 0.000 1.153 115 P CA 1.158 64.330 63.100 0.121 0.000 0.777 115 P CB 0.423 32.162 31.700 0.064 0.000 0.794 116 G N -0.073 108.756 108.800 0.049 0.000 2.681 116 G HA2 -0.183 3.777 3.960 0.000 0.000 0.220 116 G HA3 -0.183 3.777 3.960 0.000 0.000 0.220 116 G C 0.431 175.324 174.900 -0.012 0.000 1.353 116 G CA 0.299 45.401 45.100 0.002 0.000 0.872 116 G HN 0.310 nan 8.290 nan 0.000 0.557 117 T N -2.828 111.710 114.554 -0.028 0.000 3.084 117 T HA 0.365 4.715 4.350 0.000 0.000 0.270 117 T C 0.260 174.949 174.700 -0.019 0.000 1.008 117 T CA 0.997 63.081 62.100 -0.025 0.000 0.900 117 T CB 0.526 69.371 68.868 -0.037 0.000 1.084 117 T HN 0.714 nan 8.240 nan 0.000 0.538 118 D N 3.659 124.049 120.400 -0.016 0.000 2.339 118 D HA 0.171 4.811 4.640 0.000 0.000 0.256 118 D C -0.945 175.352 176.300 -0.005 0.000 1.214 118 D CA -2.054 51.939 54.000 -0.012 0.000 0.877 118 D CB 1.918 42.712 40.800 -0.011 0.000 1.111 118 D HN 0.084 nan 8.370 nan 0.000 0.478 119 P HA -0.086 nan 4.420 nan 0.000 0.222 119 P C 0.346 177.646 177.300 0.001 0.000 1.147 119 P CA 0.649 63.748 63.100 -0.002 0.000 0.790 119 P CB 0.553 32.251 31.700 -0.003 0.000 0.780 120 N N -0.800 117.900 118.700 0.000 0.000 2.236 120 N HA 0.071 4.811 4.740 0.000 0.000 0.196 120 N C 0.096 175.608 175.510 0.004 0.000 1.114 120 N CA 0.311 53.363 53.050 0.002 0.000 0.859 120 N CB 0.556 39.044 38.487 0.000 0.000 0.982 120 N HN 0.207 nan 8.380 nan 0.000 0.493 121 Q N 0.672 120.475 119.800 0.005 0.000 2.443 121 Q HA 0.226 4.566 4.340 0.000 0.000 0.241 121 Q C -1.523 174.482 176.000 0.009 0.000 0.880 121 Q CA -0.307 55.500 55.803 0.007 0.000 0.974 121 Q CB 1.263 30.004 28.738 0.004 0.000 1.482 121 Q HN -0.110 nan 8.270 nan 0.000 0.448 122 K N 2.988 123.400 120.400 0.020 0.000 2.202 122 K HA 0.397 4.717 4.320 0.000 0.000 0.264 122 K C -0.040 176.574 176.600 0.022 0.000 1.010 122 K CA -0.456 55.851 56.287 0.033 0.000 0.940 122 K CB 0.747 33.279 32.500 0.054 0.000 0.983 122 K HN 0.585 nan 8.250 nan 0.000 0.475 123 I N 3.526 124.110 120.570 0.024 0.000 2.556 123 I HA -0.017 4.153 4.170 0.000 0.000 0.284 123 I C 0.086 176.156 176.117 -0.078 0.000 1.114 123 I CA 0.027 61.282 61.300 -0.074 0.000 1.418 123 I CB 0.173 38.100 38.000 -0.122 0.000 1.394 123 I HN 0.249 nan 8.210 nan 0.000 0.552 124 L N 7.313 128.444 121.223 -0.154 0.000 2.307 124 L HA 0.426 4.766 4.340 0.000 0.000 0.282 124 L C -0.957 175.795 176.870 -0.198 0.000 1.051 124 L CA -0.650 54.158 54.840 -0.053 0.000 0.804 124 L CB 0.829 42.887 42.059 -0.003 0.000 1.197 124 L HN 0.411 nan 8.230 nan 0.000 0.431 125 Y N 0.333 120.655 120.300 0.037 0.000 2.485 125 Y HA 0.510 5.060 4.550 -0.000 0.000 0.345 125 Y C 0.102 176.026 175.900 0.040 0.000 0.998 125 Y CA -0.811 57.313 58.100 0.040 0.000 1.059 125 Y CB 2.428 40.912 38.460 0.040 0.000 1.234 125 Y HN 0.354 nan 8.280 nan 0.000 0.461 126 T N 1.473 116.146 114.554 0.197 0.000 2.985 126 T HA 0.249 4.599 4.350 0.000 0.000 0.315 126 T C -0.879 173.898 174.700 0.128 0.000 1.001 126 T CA -0.783 61.390 62.100 0.123 0.000 1.016 126 T CB 0.945 69.852 68.868 0.065 0.000 0.993 126 T HN 0.496 nan 8.240 nan 0.000 0.454 127 S N 4.173 119.954 115.700 0.135 0.000 2.448 127 S HA 0.606 5.076 4.470 0.000 0.000 0.320 127 S C -0.121 174.536 174.600 0.095 0.000 1.071 127 S CA -0.710 57.590 58.200 0.165 0.000 1.113 127 S CB -0.234 63.103 63.200 0.228 0.000 0.972 127 S HN 0.567 nan 8.310 nan 0.000 0.465 128 I N 6.568 127.160 120.570 0.037 0.000 2.359 128 I HA 0.487 4.657 4.170 0.000 0.000 0.294 128 I C -0.864 175.232 176.117 -0.034 0.000 0.987 128 I CA -0.935 60.288 61.300 -0.129 0.000 1.225 128 I CB 0.995 38.944 38.000 -0.086 0.000 1.366 128 I HN 0.681 nan 8.210 nan 0.000 0.466 129 Y N 2.750 123.032 120.300 -0.030 0.000 2.544 129 Y HA 0.663 5.213 4.550 -0.000 0.000 0.342 129 Y C -0.673 175.194 175.900 -0.054 0.000 1.062 129 Y CA -1.284 56.799 58.100 -0.029 0.000 1.023 129 Y CB 1.286 39.730 38.460 -0.028 0.000 1.308 129 Y HN 0.405 nan 8.280 nan 0.000 0.457 130 S N 0.701 116.476 115.700 0.124 0.000 2.472 130 S HA 0.357 4.827 4.470 0.000 0.000 0.303 130 S C 0.802 175.463 174.600 0.102 0.000 1.099 130 S CA -0.073 58.153 58.200 0.043 0.000 1.077 130 S CB 0.974 64.197 63.200 0.038 0.000 1.031 130 S HN 1.068 nan 8.310 nan 0.000 0.487 131 S N 3.718 119.461 115.700 0.072 0.000 2.500 131 S HA -0.009 4.461 4.470 0.000 0.000 0.239 131 S C 1.401 176.075 174.600 0.123 0.000 0.989 131 S CA 0.651 58.934 58.200 0.137 0.000 0.951 131 S CB -0.336 63.011 63.200 0.244 0.000 0.759 131 S HN 0.902 nan 8.310 nan 0.000 0.523 132 A N 0.708 123.593 122.820 0.109 0.000 2.275 132 A HA 0.251 4.571 4.320 0.000 0.000 0.212 132 A C 0.633 178.268 177.584 0.086 0.000 1.201 132 A CA -0.032 52.060 52.037 0.093 0.000 0.843 132 A CB -0.116 18.938 19.000 0.089 0.000 0.873 132 A HN 0.421 nan 8.150 nan 0.000 0.492 133 D N 0.335 120.792 120.400 0.095 0.000 2.347 133 D HA 0.290 4.930 4.640 0.000 0.000 0.235 133 D C 0.704 177.028 176.300 0.039 0.000 1.149 133 D CA -0.202 53.858 54.000 0.099 0.000 0.850 133 D CB 0.599 41.488 40.800 0.149 0.000 1.061 133 D HN 0.066 nan 8.370 nan 0.000 0.487 134 M N 3.935 123.541 119.600 0.010 0.000 2.371 134 M HA 0.057 4.537 4.480 0.000 0.000 0.246 134 M C 1.260 177.507 176.300 -0.088 0.000 1.103 134 M CA -0.181 55.108 55.300 -0.020 0.000 1.010 134 M CB 0.181 32.781 32.600 0.000 0.000 1.457 134 M HN 0.455 nan 8.290 nan 0.000 0.486 135 I N -0.265 120.189 120.570 -0.192 0.000 2.339 135 I HA 0.009 4.179 4.170 0.000 0.000 0.245 135 I C 0.815 176.717 176.117 -0.359 0.000 1.096 135 I CA 0.899 61.987 61.300 -0.353 0.000 1.408 135 I CB -0.300 37.259 38.000 -0.734 0.000 1.092 135 I HN -0.133 nan 8.210 nan 0.000 0.423 136 V N 3.320 123.008 119.914 -0.375 0.000 2.304 136 V HA 0.272 4.392 4.120 0.000 0.000 0.278 136 V C 0.340 176.334 176.094 -0.166 0.000 1.018 136 V CA -0.421 61.733 62.300 -0.244 0.000 0.814 136 V CB 1.129 32.850 31.823 -0.170 0.000 1.021 136 V HN 0.169 nan 8.190 nan 0.000 0.440 137 M N 3.340 122.837 119.600 -0.171 0.000 2.252 137 M HA 0.101 4.581 4.480 0.000 0.000 0.329 137 M C 1.335 177.509 176.300 -0.209 0.000 1.101 137 M CA 0.078 55.316 55.300 -0.104 0.000 1.117 137 M CB 0.197 32.830 32.600 0.054 0.000 1.563 137 M HN 0.526 nan 8.290 nan 0.000 0.445 138 N N 1.447 120.077 118.700 -0.116 0.000 2.205 138 N HA -0.206 4.534 4.740 0.000 0.000 0.186 138 N C 1.342 176.632 175.510 -0.366 0.000 1.015 138 N CA 1.584 54.469 53.050 -0.276 0.000 0.862 138 N CB -0.652 37.711 38.487 -0.206 0.000 0.986 138 N HN 0.766 nan 8.380 nan 0.000 0.429 139 Y N 0.089 120.262 120.300 -0.212 0.000 2.315 139 Y HA 0.004 4.554 4.550 -0.000 0.000 0.288 139 Y C 1.881 177.679 175.900 -0.169 0.000 1.154 139 Y CA 0.827 58.817 58.100 -0.183 0.000 1.229 139 Y CB -0.779 37.614 38.460 -0.112 0.000 0.980 139 Y HN -0.043 nan 8.280 nan 0.000 0.540 140 L N -0.250 120.460 121.223 -0.856 0.000 2.240 140 L HA -0.085 4.255 4.340 0.000 0.000 0.211 140 L C 2.265 178.939 176.870 -0.327 0.000 1.106 140 L CA 1.104 55.565 54.840 -0.632 0.000 0.793 140 L CB -0.384 41.273 42.059 -0.670 0.000 0.927 140 L HN 0.228 nan 8.230 nan 0.000 0.446 141 S N -1.062 114.439 115.700 -0.333 0.000 2.439 141 S HA 0.069 4.539 4.470 0.000 0.000 0.224 141 S C 0.817 175.304 174.600 -0.188 0.000 1.029 141 S CA 0.085 58.155 58.200 -0.216 0.000 0.946 141 S CB -0.012 63.090 63.200 -0.163 0.000 0.797 141 S HN 0.298 nan 8.310 nan 0.000 0.504 142 R N 1.463 121.768 120.500 -0.326 0.000 2.458 142 R HA 0.214 4.554 4.340 0.000 0.000 0.303 142 R C -0.841 175.412 176.300 -0.079 0.000 1.013 142 R CA 0.373 56.369 56.100 -0.173 0.000 1.026 142 R CB 0.042 30.226 30.300 -0.193 0.000 0.948 142 R HN 0.272 nan 8.270 nan 0.000 0.417 143 L N 3.467 124.668 121.223 -0.037 0.000 2.313 143 L HA 0.230 4.570 4.340 0.000 0.000 0.283 143 L C -0.369 176.463 176.870 -0.063 0.000 1.013 143 L CA -0.987 53.805 54.840 -0.080 0.000 0.816 143 L CB 1.870 43.840 42.059 -0.150 0.000 1.236 143 L HN 0.466 nan 8.230 nan 0.000 0.419 144 D N 3.100 123.460 120.400 -0.066 0.000 2.382 144 D HA 0.279 4.919 4.640 0.000 0.000 0.259 144 D C 1.066 177.333 176.300 -0.055 0.000 1.224 144 D CA 1.102 55.076 54.000 -0.043 0.000 0.894 144 D CB 1.360 42.138 40.800 -0.037 0.000 1.127 144 D HN 0.852 nan 8.370 nan 0.000 0.487 145 G N 1.270 110.057 108.800 -0.022 0.000 2.232 145 G HA2 -0.151 3.809 3.960 0.000 0.000 0.226 145 G HA3 -0.151 3.809 3.960 0.000 0.000 0.226 145 G C 0.514 175.423 174.900 0.015 0.000 0.996 145 G CA 0.122 45.216 45.100 -0.009 0.000 0.626 145 G HN 0.842 nan 8.290 nan 0.000 0.509 146 A N 0.071 122.892 122.820 0.002 0.000 2.257 146 A HA 0.778 5.098 4.320 0.000 0.000 0.289 146 A C 0.713 178.349 177.584 0.087 0.000 1.095 146 A CA 0.344 52.423 52.037 0.070 0.000 0.836 146 A CB 0.422 19.453 19.000 0.051 0.000 1.111 146 A HN 0.738 nan 8.150 nan 0.000 0.497 147 R N 1.664 122.231 120.500 0.110 0.000 2.272 147 R HA 0.085 4.425 4.340 0.000 0.000 0.334 147 R C -1.096 175.255 176.300 0.086 0.000 1.117 147 R CA -0.259 55.890 56.100 0.082 0.000 0.966 147 R CB -0.253 30.090 30.300 0.071 0.000 1.049 147 R HN 0.702 nan 8.270 nan 0.000 0.477 148 N N 3.839 122.597 118.700 0.097 0.000 2.419 148 N HA 0.147 4.887 4.740 0.000 0.000 0.264 148 N C -1.025 174.483 175.510 -0.002 0.000 1.031 148 N CA -0.182 52.960 53.050 0.153 0.000 0.951 148 N CB 2.067 40.720 38.487 0.277 0.000 1.101 148 N HN 0.241 nan 8.380 nan 0.000 0.488 149 V N 2.469 122.248 119.914 -0.225 0.000 2.378 149 V HA 0.261 4.381 4.120 0.000 0.000 0.288 149 V C 0.181 175.800 176.094 -0.792 0.000 1.016 149 V CA -0.792 61.299 62.300 -0.348 0.000 0.840 149 V CB 1.695 33.386 31.823 -0.219 0.000 0.994 149 V HN 0.552 nan 8.190 nan 0.000 0.431 150 Q N 4.900 124.333 119.800 -0.612 0.000 2.257 150 Q HA 0.738 5.078 4.340 0.000 0.000 0.255 150 Q C -0.734 174.977 176.000 -0.481 0.000 0.920 150 Q CA -0.501 54.908 55.803 -0.656 0.000 0.927 150 Q CB 1.765 30.367 28.738 -0.225 0.000 1.229 150 Q HN 0.885 nan 8.270 nan 0.000 0.433 151 I N -0.597 119.681 120.570 -0.488 0.000 3.170 151 I HA 0.642 4.812 4.170 0.000 0.000 0.312 151 I C -1.200 174.589 176.117 -0.547 0.000 1.085 151 I CA -1.131 59.927 61.300 -0.403 0.000 0.999 151 I CB 2.116 39.997 38.000 -0.199 0.000 1.233 151 I HN 0.667 nan 8.210 nan 0.000 0.467 152 H N -0.595 118.471 119.070 -0.006 0.000 2.894 152 H HA 0.634 5.190 4.556 -0.000 0.000 0.368 152 H C 0.507 175.844 175.328 0.014 0.000 1.181 152 H CA -0.023 56.033 56.048 0.015 0.000 1.146 152 H CB 1.863 31.635 29.762 0.016 0.000 1.839 152 H HN 1.036 nan 8.280 nan 0.000 0.557 153 G N -0.128 108.768 108.800 0.160 0.000 2.220 153 G HA2 -0.293 3.667 3.960 0.000 0.000 0.269 153 G HA3 -0.293 3.667 3.960 0.000 0.000 0.269 153 G C -0.142 174.797 174.900 0.064 0.000 0.977 153 G CA 0.560 45.715 45.100 0.092 0.000 0.634 153 G HN 0.480 nan 8.290 nan 0.000 0.539 154 V N 1.183 121.130 119.914 0.056 0.000 2.439 154 V HA 0.713 4.833 4.120 0.000 0.000 0.282 154 V C 1.286 177.418 176.094 0.064 0.000 1.039 154 V CA -0.158 62.169 62.300 0.044 0.000 0.913 154 V CB 1.310 33.143 31.823 0.018 0.000 0.983 154 V HN 0.637 nan 8.190 nan 0.000 0.460 155 G N 0.875 109.717 108.800 0.070 0.000 2.616 155 G HA2 0.206 4.166 3.960 0.000 0.000 0.268 155 G HA3 0.206 4.166 3.960 0.000 0.000 0.268 155 G C 0.650 175.631 174.900 0.135 0.000 1.213 155 G CA -0.007 45.153 45.100 0.100 0.000 0.926 155 G HN 0.884 nan 8.290 nan 0.000 0.523 156 H N -0.134 118.978 119.070 0.069 0.000 2.290 156 H HA -0.058 4.498 4.556 -0.000 0.000 0.298 156 H C 2.420 177.850 175.328 0.169 0.000 1.087 156 H CA 2.028 58.138 56.048 0.104 0.000 1.291 156 H CB -0.071 29.737 29.762 0.077 0.000 1.369 156 H HN 0.334 nan 8.280 nan 0.000 0.492 157 I N -0.499 120.115 120.570 0.074 0.000 2.353 157 I HA -0.091 4.079 4.170 0.000 0.000 0.248 157 I C 2.641 178.729 176.117 -0.048 0.000 1.119 157 I CA 0.945 62.220 61.300 -0.041 0.000 1.417 157 I CB -0.564 37.472 38.000 0.061 0.000 1.078 157 I HN 0.404 nan 8.210 nan 0.000 0.421 158 G N 1.335 110.159 108.800 0.041 0.000 2.501 158 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 158 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 158 G C 1.685 176.568 174.900 -0.029 0.000 1.114 158 G CA 0.308 45.447 45.100 0.065 0.000 0.757 158 G HN 0.301 nan 8.290 nan 0.000 0.559 159 L N -0.402 120.769 121.223 -0.088 0.000 2.265 159 L HA 0.005 4.345 4.340 0.000 0.000 0.215 159 L C 2.437 179.155 176.870 -0.254 0.000 1.117 159 L CA 0.483 55.253 54.840 -0.116 0.000 0.782 159 L CB -0.168 41.869 42.059 -0.036 0.000 0.914 159 L HN 0.233 nan 8.230 nan 0.000 0.441 160 L N -1.766 119.173 121.223 -0.474 0.000 2.558 160 L HA -0.065 4.275 4.340 0.000 0.000 0.225 160 L C 0.071 176.356 176.870 -0.974 0.000 1.128 160 L CA 0.329 54.676 54.840 -0.821 0.000 0.868 160 L CB 0.098 41.417 42.059 -1.234 0.000 1.006 160 L HN 0.197 nan 8.230 nan 0.000 0.454 161 Y N -1.508 118.710 120.300 -0.138 0.000 2.624 161 Y HA 0.310 4.860 4.550 0.000 0.000 0.302 161 Y C 0.210 176.053 175.900 -0.094 0.000 0.939 161 Y CA -0.616 57.423 58.100 -0.102 0.000 1.116 161 Y CB 0.789 39.199 38.460 -0.083 0.000 1.173 161 Y HN -0.153 nan 8.280 nan 0.000 0.631 162 S N 0.083 115.754 115.700 -0.049 0.000 2.519 162 S HA 0.359 4.829 4.470 0.000 0.000 0.309 162 S C 1.134 175.658 174.600 -0.126 0.000 1.100 162 S CA 0.077 58.241 58.200 -0.061 0.000 1.059 162 S CB 1.049 64.208 63.200 -0.069 0.000 1.008 162 S HN 0.464 nan 8.310 nan 0.000 0.478 163 S N 4.236 119.878 115.700 -0.096 0.000 2.368 163 S HA -0.218 4.252 4.470 0.000 0.000 0.225 163 S C 1.788 176.296 174.600 -0.154 0.000 1.030 163 S CA 1.364 59.484 58.200 -0.132 0.000 0.999 163 S CB -0.796 62.372 63.200 -0.054 0.000 0.844 163 S HN 0.858 nan 8.310 nan 0.000 0.459 164 Q N 0.860 120.601 119.800 -0.099 0.000 2.084 164 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 164 Q C 2.120 178.046 176.000 -0.123 0.000 0.978 164 Q CA 1.847 57.599 55.803 -0.087 0.000 0.844 164 Q CB -0.355 28.350 28.738 -0.056 0.000 0.898 164 Q HN 0.497 nan 8.270 nan 0.000 0.426 165 V N 1.947 121.776 119.914 -0.141 0.000 2.295 165 V HA -0.299 3.821 4.120 0.000 0.000 0.246 165 V C 2.055 178.016 176.094 -0.222 0.000 1.049 165 V CA 1.995 64.203 62.300 -0.153 0.000 1.024 165 V CB -0.814 30.924 31.823 -0.142 0.000 0.648 165 V HN 0.475 nan 8.190 nan 0.000 0.447 166 N N 0.390 118.865 118.700 -0.374 0.000 2.094 166 N HA -0.168 4.572 4.740 0.000 0.000 0.191 166 N C 2.052 177.267 175.510 -0.492 0.000 1.023 166 N CA 1.951 54.569 53.050 -0.720 0.000 0.857 166 N CB -0.512 37.059 38.487 -1.526 0.000 1.013 166 N HN 0.421 nan 8.380 nan 0.000 0.426 167 S N 0.986 116.516 115.700 -0.283 0.000 2.399 167 S HA 0.026 4.496 4.470 0.000 0.000 0.231 167 S C 2.116 176.718 174.600 0.003 0.000 1.022 167 S CA 0.577 58.759 58.200 -0.029 0.000 0.983 167 S CB -0.115 63.081 63.200 -0.006 0.000 0.803 167 S HN 0.264 nan 8.310 nan 0.000 0.480 168 L N 0.668 121.861 121.223 -0.051 0.000 2.131 168 L HA 0.032 4.372 4.340 0.000 0.000 0.206 168 L C 2.107 178.966 176.870 -0.018 0.000 1.087 168 L CA 0.840 55.663 54.840 -0.029 0.000 0.767 168 L CB -0.471 41.555 42.059 -0.056 0.000 0.917 168 L HN 0.290 nan 8.230 nan 0.000 0.441 169 I N 0.116 120.655 120.570 -0.051 0.000 2.226 169 I HA -0.322 3.848 4.170 0.000 0.000 0.245 169 I C 2.703 178.798 176.117 -0.037 0.000 1.100 169 I CA 1.363 62.629 61.300 -0.057 0.000 1.374 169 I CB -0.297 37.642 38.000 -0.101 0.000 1.057 169 I HN 0.266 nan 8.210 nan 0.000 0.413 170 K N 1.307 121.731 120.400 0.040 0.000 2.057 170 K HA -0.212 4.108 4.320 0.000 0.000 0.207 170 K C 1.919 178.623 176.600 0.174 0.000 1.049 170 K CA 1.600 57.952 56.287 0.108 0.000 0.931 170 K CB -0.001 32.658 32.500 0.266 0.000 0.714 170 K HN 0.356 nan 8.250 nan 0.000 0.440 171 E N -0.518 119.756 120.200 0.124 0.000 2.077 171 E HA -0.142 4.208 4.350 0.000 0.000 0.193 171 E C 2.068 178.730 176.600 0.103 0.000 0.989 171 E CA 1.095 57.564 56.400 0.115 0.000 0.800 171 E CB -0.198 29.548 29.700 0.076 0.000 0.746 171 E HN 0.543 nan 8.360 nan 0.000 0.452 172 G N 1.675 110.517 108.800 0.070 0.000 2.421 172 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 172 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 172 G C 1.599 176.546 174.900 0.078 0.000 1.171 172 G CA 0.425 45.559 45.100 0.057 0.000 0.775 172 G HN 0.086 nan 8.290 nan 0.000 0.543 173 L N 0.511 121.789 121.223 0.092 0.000 2.275 173 L HA 0.017 4.357 4.340 0.000 0.000 0.215 173 L C 1.619 178.671 176.870 0.303 0.000 1.119 173 L CA 0.453 55.395 54.840 0.170 0.000 0.790 173 L CB -0.240 41.877 42.059 0.096 0.000 0.919 173 L HN 0.130 nan 8.230 nan 0.000 0.443 174 N N 0.393 119.267 118.700 0.290 0.000 2.313 174 N HA 0.089 4.829 4.740 0.000 0.000 0.207 174 N C 1.088 176.689 175.510 0.152 0.000 1.141 174 N CA 0.815 54.021 53.050 0.260 0.000 0.830 174 N CB 0.767 39.411 38.487 0.261 0.000 1.008 174 N HN 0.343 nan 8.380 nan 0.000 0.481 175 G N -0.253 108.621 108.800 0.123 0.000 2.149 175 G HA2 -0.224 3.736 3.960 0.000 0.000 0.235 175 G HA3 -0.224 3.736 3.960 0.000 0.000 0.235 175 G C 0.839 175.779 174.900 0.068 0.000 1.018 175 G CA 0.100 45.247 45.100 0.078 0.000 0.728 175 G HN 0.457 nan 8.290 nan 0.000 0.508 176 G N -0.308 108.538 108.800 0.076 0.000 3.141 176 G HA2 0.533 4.493 3.960 0.000 0.000 0.218 176 G HA3 0.533 4.493 3.960 0.000 0.000 0.218 176 G C 0.991 175.927 174.900 0.059 0.000 1.170 176 G CA 0.992 46.131 45.100 0.066 0.000 0.769 176 G HN 1.064 nan 8.290 nan 0.000 0.546 177 G N -0.303 108.532 108.800 0.058 0.000 2.509 177 G HA2 0.560 4.520 3.960 0.000 0.000 0.269 177 G HA3 0.560 4.520 3.960 0.000 0.000 0.269 177 G C -0.195 174.751 174.900 0.076 0.000 1.416 177 G CA -0.447 44.695 45.100 0.070 0.000 1.052 177 G HN 0.546 nan 8.290 nan 0.000 0.542 178 Q N -2.125 117.739 119.800 0.106 0.000 2.590 178 Q HA 0.542 4.882 4.340 0.000 0.000 0.295 178 Q C -1.817 174.273 176.000 0.150 0.000 0.973 178 Q CA -1.153 54.712 55.803 0.103 0.000 0.768 178 Q CB 2.055 30.840 28.738 0.078 0.000 1.479 178 Q HN 0.417 nan 8.270 nan 0.000 0.419 179 N N 0.331 119.102 118.700 0.119 0.000 2.699 179 N HA 0.098 4.838 4.740 0.000 0.000 0.271 179 N C -0.886 174.668 175.510 0.073 0.000 1.216 179 N CA 0.099 53.225 53.050 0.127 0.000 0.844 179 N CB 1.934 40.529 38.487 0.180 0.000 1.462 179 N HN 0.790 nan 8.380 nan 0.000 0.555 180 T N -0.842 113.742 114.554 0.050 0.000 3.169 180 T HA 0.239 4.589 4.350 0.000 0.000 0.250 180 T C 0.484 175.199 174.700 0.024 0.000 1.111 180 T CA 0.129 62.249 62.100 0.034 0.000 1.010 180 T CB -0.289 68.595 68.868 0.027 0.000 0.984 180 T HN 0.373 nan 8.240 nan 0.000 0.537 181 N N 0.000 118.716 118.700 0.026 0.000 1.763 181 N HA 0.000 4.740 4.740 0.000 0.000 0.220 181 N CA 0.000 53.060 53.050 0.016 0.000 0.885 181 N CB 0.000 38.490 38.487 0.006 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667